2-[4-[3-tert-butyl-5-[4-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]-1-[4-(3,5-ditert-butylphenyl)-2-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol

C55H55N3O — CID 153478554

About 2-[4-[3-tert-butyl-5-[4-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]-1-[4-(3,5-ditert-butylphenyl)-2-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol

2-[4-[3-tert-butyl-5-[4-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]-1-[4-(3,5-ditert-butylphenyl)-2-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol (PubChem CID 153478554) has the molecular formula C55H55N3O and a molecular weight of 782.11 g/mol. Its IUPAC name is 2-[4-[3-tert-butyl-5-[4-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]-1-[4-(3,5-ditert-butylphenyl)-2-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol.

Molecular Properties

• Compound Name: 2-[4-[3-tert-butyl-5-[4-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]-1-[4-(3,5-ditert-butylphenyl)-2-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol
• PubChem CID: 153478554
• Molecular Formula: C55H55N3O
• Molecular Weight: 782.11 g/mol
• Exact Mass: 781.48
• IUPAC Name: 2-[4-[3-tert-butyl-5-[4-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]-1-[4-(3,5-ditert-butylphenyl)-2-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol
• SMILES: [2H]c1c([2H])c([2H])c(-c2ccnc(-c3cc(-c4cccc5c4nc(-c4ccccc4O)n5-c4ccc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)cc4C([2H])([2H])[2H])cc(C(C)(C)C)c3)c2)c([2H])c1[2H]
• InChI: InChI=1S/C55H55N3O/c1-35-27-37(39-29-43(54(5,6)7)34-44(30-39)55(8,9)10)23-24-48(35)58-49-21-16-20-45(51(49)57-52(58)46-19-14-15-22-50(46)59)40-28-41(32-42(31-40)53(2,3)4)47-33-38(25-26-56-47)36-17-12-11-13-18-36/h11-34,59H,1-10H3/i1D3,11D,12D,13D,17D,18D
• InChIKey: YIKYGKOLTLGXBJ-CIPNGBEUSA-N
• XLogP: 14.66
• TPSA: 50.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.11
LogP ≤ 5	14.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-tert-butyl-5-[4-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]-1-[4-(3,5-ditert-butylphenyl)-2-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol?

The IUPAC name of 2-[4-[3-tert-butyl-5-[4-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]-1-[4-(3,5-ditert-butylphenyl)-2-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol (CID 153478554) is 2-[4-[3-tert-butyl-5-[4-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]-1-[4-(3,5-ditert-butylphenyl)-2-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol.

What is the SMILES notation for 2-[4-[3-tert-butyl-5-[4-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]-1-[4-(3,5-ditert-butylphenyl)-2-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol?

The canonical SMILES for 2-[4-[3-tert-butyl-5-[4-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]-1-[4-(3,5-ditert-butylphenyl)-2-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol is [2H]c1c([2H])c([2H])c(-c2ccnc(-c3cc(-c4cccc5c4nc(-c4ccccc4O)n5-c4ccc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)cc4C([2H])([2H])[2H])cc(C(C)(C)C)c3)c2)c([2H])c1[2H].

What is the InChIKey of 2-[4-[3-tert-butyl-5-[4-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]-1-[4-(3,5-ditert-butylphenyl)-2-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol?

The InChIKey is YIKYGKOLTLGXBJ-CIPNGBEUSA-N. The full InChI is InChI=1S/C55H55N3O/c1-35-27-37(39-29-43(54(5,6)7)34-44(30-39)55(8,9)10)23-24-48(35)58-49-21-16-20-45(51(49)57-52(58)46-19-14-15-22-50(46)59)40-28-41(32-42(31-40)53(2,3)4)47-33-38(25-26-56-47)36-17-12-11-13-18-36/h11-34,59H,1-10H3/i1D3,11D,12D,13D,17D,18D.

What are the key properties of 2-[4-[3-tert-butyl-5-[4-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]-1-[4-(3,5-ditert-butylphenyl)-2-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol?

2-[4-[3-tert-butyl-5-[4-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]-1-[4-(3,5-ditert-butylphenyl)-2-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol has a molecular weight of 782.11 g/mol, XLogP of 14.66, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-tert-butyl-5-[4-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]phenyl]-1-[4-(3,5-ditert-butylphenyl)-2-(trideuteriomethyl)phenyl]benzimidazol-2-yl]phenol is sourced from PubChem (CID 153478554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).